3-Pyrrolidinecarboxylicacid, 3-amino-1-(phenylmethyl)-, methyl ester (145602-88-6)

The Methyl 3-amino-1-benzylpyrrolidine-3-carboxylate, with the CAS registry number 145602-88-6, is also called 3-pyrrolidinecarboxylic acid, 3-amino-1-(phenylmethyl)-, methyl ester. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C₁₃H₁₈N₂O₂.

The characteristics of Methyl 3-amino-1-benzylpyrrolidine-3-carboxylate are as followings: (1)ACD/LogP: 1.34; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.59; (4)ACD/LogD (pH 7.4): 1.01; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 2.9; (7)ACD/KOC (pH 5.5): 1.51; (8)ACD/KOC (pH 7.4): 60.16; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 32.78 Å²; (13)Index of Refraction: 1.563; (14)Molar Refractivity: 65.58 cm³; (15)Molar Volume: 201.6 cm³; (16)Polarizability: 26×10^-24cm³; (17)Surface Tension: 48.5 dyne/cm; (18)Density: 1.161 g/cm³; (19)Flash Point: 147.1 °C; (20)Enthalpy of Vaporization: 56.11 kJ/mol; (21)Boiling Point: 319.6 °C at 760 mmHg; (22)Vapour Pressure: 0.000336 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OC)C2(N)CN(Cc1ccccc1)CC2
(2)InChI: InChI=1/C13H18N2O2/c1-17-12(16)13(14)7-8-15(10-13)9-11-5-3-2-4-6-11/h2-6H,7-10,14H2,1H3
(3)InChIKey: YKDAFRKLQDUTAP-UHFFFAOYAY